tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate

C28H42FNO9 — CID 129087280

IUPACtert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)Oc1ccc([18F])c(C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H42FNO9/c1-25(2,3)36-21(31)20(30(22(32)37-26(4,5)6)23(33)38-27(7,8)9)16-17-15-18(13-14-19(17)29)35-24(34)39-28(10,11)12/h13-15,20H,16H2,1-12H3/t20-/m1/s1/i29-1
InChIKeyYEYGFGWFJLMKEW-JGHLBBROSA-N
MW554.64 g/mol
LogP6.56
Rot. Bonds5

About tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate

tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (PubChem CID 129087280) has the molecular formula C28H42FNO9 and a molecular weight of 554.64 g/mol. Its IUPAC name is tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
PubChem CID129087280
Molecular FormulaC28H42FNO9
Molecular Weight554.64 g/mol
Exact Mass554.29
IUPAC Nametert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
SMILESCC(C)(C)OC(=O)Oc1ccc([18F])c(C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H42FNO9/c1-25(2,3)36-21(31)20(30(22(32)37-26(4,5)6)23(33)38-27(7,8)9)16-17-15-18(13-14-19(17)29)35-24(34)39-28(10,11)12/h13-15,20H,16H2,1-12H3/t20-/m1/s1/i29-1
InChIKeyYEYGFGWFJLMKEW-JGHLBBROSA-N
XLogP6.56
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate with MolForge

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Related Compounds

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 73236163
tert-butyl (2S)-3-(2-fluoro-5-methylphenyl)-2-methylpropanoate
CID 166490305
methyl 3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 77237029
methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67186122
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
methyl 3-(2-fluoro-5-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599511
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(ethoxymethoxy)-2-methylphenyl]propanoate
CID 144616960
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
CID 151197114
tert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate
CID 70185068
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate)
CID 144616920
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
CID 134884144

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?
The IUPAC name of tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (CID 129087280) is tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is CC(C)(C)OC(=O)Oc1ccc([18F])c(C[C@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?
The InChIKey is YEYGFGWFJLMKEW-JGHLBBROSA-N. The full InChI is InChI=1S/C28H42FNO9/c1-25(2,3)36-21(31)20(30(22(32)37-26(4,5)6)23(33)38-27(7,8)9)16-17-15-18(13-14-19(17)29)35-24(34)39-28(10,11)12/h13-15,20H,16H2,1-12H3/t20-/m1/s1/i29-1.
What are the key properties of tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?
tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate has a molecular weight of 554.64 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[2-(18F)fluoro-5-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is sourced from PubChem (CID 129087280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).